(5E)-3-chloro-3-methylhepta-1,5-diene

C8H13Cl — CID 13235245

IUPAC(5E)-3-chloro-3-methylhepta-1,5-diene
SMILESC=CC(C)(Cl)C/C=C/C
InChIInChI=1S/C8H13Cl/c1-4-6-7-8(3,9)5-2/h4-6H,2,7H2,1,3H3/b6-4+
InChIKeyJJWPUOZTTUZYDV-GQCTYLIASA-N
MW144.64 g/mol
LogP3.14
Rot. Bonds3

About (5E)-3-chloro-3-methylhepta-1,5-diene

(5E)-3-chloro-3-methylhepta-1,5-diene (PubChem CID 13235245) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is (5E)-3-chloro-3-methylhepta-1,5-diene.

Molecular Properties

Compound Name(5E)-3-chloro-3-methylhepta-1,5-diene
PubChem CID13235245
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name(5E)-3-chloro-3-methylhepta-1,5-diene
SMILESC=CC(C)(Cl)C/C=C/C
InChIInChI=1S/C8H13Cl/c1-4-6-7-8(3,9)5-2/h4-6H,2,7H2,1,3H3/b6-4+
InChIKeyJJWPUOZTTUZYDV-GQCTYLIASA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-chloro-3-methylhepta-1,5-diene?
The IUPAC name of (5E)-3-chloro-3-methylhepta-1,5-diene (CID 13235245) is (5E)-3-chloro-3-methylhepta-1,5-diene.
What is the SMILES notation for (5E)-3-chloro-3-methylhepta-1,5-diene?
The canonical SMILES for (5E)-3-chloro-3-methylhepta-1,5-diene is C=CC(C)(Cl)C/C=C/C.
What is the InChIKey of (5E)-3-chloro-3-methylhepta-1,5-diene?
The InChIKey is JJWPUOZTTUZYDV-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13Cl/c1-4-6-7-8(3,9)5-2/h4-6H,2,7H2,1,3H3/b6-4+.
What are the key properties of (5E)-3-chloro-3-methylhepta-1,5-diene?
(5E)-3-chloro-3-methylhepta-1,5-diene has a molecular weight of 144.64 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-chloro-3-methylhepta-1,5-diene is sourced from PubChem (CID 13235245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).